摘要
密度泛函理论研究表明C_2BH_3采取三员环状基态结构（C2v,^1A^1）,双电子占据的高域π分子轨道以及三角形几何中心处计算的较大的核独立化学位移NICS负值表明它具有芳香性,然而等价电子的C2AlH3与C2GaH3则采取非环状的乙烯状基态结构（C2v,^1A^1）.在与优化计算相同的理论水平上,最后预测了所有基态的红外光谱.
Density functional theory investigations show that C2BH3 adopt planar three- membered ground state structure （C2v,^1A^1）, its doubly occupied, delocalized 7r molecular orbital and the big negative NICS values computed at the centre of molecular triangle indicate it exhibits aromatic character. While C2A1H3 and C2GaH3, having the same valence electrons with C2BH3, both possess planar acyclic ethene-like ground state struc- tures （C2v,^1A^1）. At last, their infrared spectrums were predicted at the same theoretical level with optimization computation.
出处
《韩山师范学院学报》
2008年第3期51-56,86,共7页
Journal of Hanshan Normal University
